(3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C21H36O15 — CID 174148460

IUPAC(3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)C2O)C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C21H36O15/c1-21(2,3)17-16(36-20-12(28)10(26)9(25)7(4-22)33-20)14(13(29)15(34-17)18(30)31)35-19-11(27)8(24)6(23)5-32-19/h6-17,19-20,22-29H,4-5H2,1-3H3,(H,30,31)/t6-,7?,8-,9-,10+,11?,12?,13+,14+,15?,16?,17-,19+,20+/m1/s1
InChIKeyXMJXTPLVUBTXNE-XSIIHKPESA-N
MW528.50 g/mol
LogP-4.75
Rot. Bonds6

About (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 174148460) has the molecular formula C21H36O15 and a molecular weight of 528.50 g/mol. Its IUPAC name is (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID174148460
Molecular FormulaC21H36O15
Molecular Weight528.50 g/mol
Exact Mass528.21
IUPAC Name(3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)C2O)C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
InChIInChI=1S/C21H36O15/c1-21(2,3)17-16(36-20-12(28)10(26)9(25)7(4-22)33-20)14(13(29)15(34-17)18(30)31)35-19-11(27)8(24)6(23)5-32-19/h6-17,19-20,22-29H,4-5H2,1-3H3,(H,30,31)/t6-,7?,8-,9-,10+,11?,12?,13+,14+,15?,16?,17-,19+,20+/m1/s1
InChIKeyXMJXTPLVUBTXNE-XSIIHKPESA-N
XLogP-4.75
TPSA245.29 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.50
LogP ≤ 5-4.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 174148460) is (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC(C)(C)[C@@H]1OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)C2O)C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.
What is the InChIKey of (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is XMJXTPLVUBTXNE-XSIIHKPESA-N. The full InChI is InChI=1S/C21H36O15/c1-21(2,3)17-16(36-20-12(28)10(26)9(25)7(4-22)33-20)14(13(29)15(34-17)18(30)31)35-19-11(27)8(24)6(23)5-32-19/h6-17,19-20,22-29H,4-5H2,1-3H3,(H,30,31)/t6-,7?,8-,9-,10+,11?,12?,13+,14+,15?,16?,17-,19+,20+/m1/s1.
What are the key properties of (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?
(3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 528.50 g/mol, XLogP of -4.75, 6 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-6-tert-butyl-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 174148460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).